tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate

C26H36N6O8S — CID 89059007

IUPACtert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate
SMILESCOOCCNC(=O)c1coc([C@H](C)NC(=O)c2nc(-c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)oc2C)n1
InChIInChI=1S/C26H36N6O8S/c1-13(2)18(32-25(35)40-26(5,6)7)24-30-17(12-41-24)23-31-19(15(4)39-23)21(34)28-14(3)22-29-16(11-37-22)20(33)27-9-10-38-36-8/h11-14,18H,9-10H2,1-8H3,(H,27,33)(H,28,34)(H,32,35)/t14-,18-/m0/s1
InChIKeyDKLOYAUNNAHDPY-KSSFIOAISA-N
MW592.68 g/mol
LogP4.12
Rot. Bonds12

About tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate (PubChem CID 89059007) has the molecular formula C26H36N6O8S and a molecular weight of 592.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate
PubChem CID89059007
Molecular FormulaC26H36N6O8S
Molecular Weight592.68 g/mol
Exact Mass592.23
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate
SMILESCOOCCNC(=O)c1coc([C@H](C)NC(=O)c2nc(-c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)oc2C)n1
InChIInChI=1S/C26H36N6O8S/c1-13(2)18(32-25(35)40-26(5,6)7)24-30-17(12-41-24)23-31-19(15(4)39-23)21(34)28-14(3)22-29-16(11-37-22)20(33)27-9-10-38-36-8/h11-14,18H,9-10H2,1-8H3,(H,27,33)(H,28,34)(H,32,35)/t14-,18-/m0/s1
InChIKeyDKLOYAUNNAHDPY-KSSFIOAISA-N
XLogP4.12
TPSA179.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate (CID 89059007) is tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate is COOCCNC(=O)c1coc([C@H](C)NC(=O)c2nc(-c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)oc2C)n1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate?
The InChIKey is DKLOYAUNNAHDPY-KSSFIOAISA-N. The full InChI is InChI=1S/C26H36N6O8S/c1-13(2)18(32-25(35)40-26(5,6)7)24-30-17(12-41-24)23-31-19(15(4)39-23)21(34)28-14(3)22-29-16(11-37-22)20(33)27-9-10-38-36-8/h11-14,18H,9-10H2,1-8H3,(H,27,33)(H,28,34)(H,32,35)/t14-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate has a molecular weight of 592.68 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[4-[5-methyl-4-[[(1S)-1-[4-(2-methylperoxyethylcarbamoyl)-1,3-oxazol-2-yl]ethyl]carbamoyl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 89059007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).